CAS RN: 957120-53-5
3-Carbamoyl-5-chlorophenylboronic acid
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250212 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS957120-53-5
- Purity/Analytical Methods: >99.0%
957120-53-5 / (3-carbamoyl-5-chlorophenyl)boronic acid
Basic Information
CAS
957120-53-5
Multi CAS
No
Molecular Formula
C7H7BCLNO3
Molecular Weight
199.400000
Exact Mass
199.020751
InChI
InChI=1S/C7H7BClNO3/c9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3,12-13H,(H2,10,11)
InChIKey
YFWFJKMZBNMWMC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
3
Molar refractivity
49.8
TPSA
83.55
LogP / Solubility
WLOGP
-0.88
MLOGP
-0.78
XLogP3
-0.88
Consensus LogP
-0.85
Log S (ESOL)
-0.73
Class (ESOL)
Very soluble
Log S (Ali)
-0.56
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.46
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.56
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
Customers Also Viewed
-
3-Chloro-5-(dimethylcarbamoyl)phenylboronic acid
- CAS RN: 957120-57-9
- Product Code: SSC-211336
-
-
-
4-(N-(3-Methylbutanoyl)sulfamoyl)phenylboronic acid
- CAS RN: 957120-81-9
- Product Code: starshine_CAS957120-81-9
- Purity/Analytical method: >99.0%
-
3-(Methylthio)-5-(trifluoromethyl)phenylboronic acid
- CAS RN: 957120-83-1
- Product Code: SSC-211339
-
3-Bromo-2-chloro-5-(trifluoromethyl)phenylboronic acid
- CAS RN: 957120-85-3
- Product Code: starshine_CAS957120-85-3
- Purity/Analytical method: >99.0%
